4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate

C27H34N2O6 — CID 6250698

About 4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate

4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate (PubChem CID 6250698) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate.

Molecular Properties

• Compound Name: 4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate
• PubChem CID: 6250698
• Molecular Formula: C27H34N2O6
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.24
• IUPAC Name: 4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CC[NH+](CC)CC)ccc1[O-]
• InChI: InChI=1S/C27H34N2O6/c1-6-28(7-2)13-14-29-24(18-9-12-21(30)22(16-18)35-8-3)23(26(32)27(29)33)25(31)20-11-10-19(34-5)15-17(20)4/h9-12,15-16,24,30-31H,6-8,13-14H2,1-5H3/b25-23+
• InChIKey: HOVWHWDAROQYEB-WJTDDFOZSA-N
• XLogP: 1.82
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate?

The IUPAC name of 4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate (CID 6250698) is 4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate.

What is the SMILES notation for 4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate?

The canonical SMILES for 4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate is CCOc1cc(C2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CC[NH+](CC)CC)ccc1[O-].

What is the InChIKey of 4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate?

The InChIKey is HOVWHWDAROQYEB-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-6-28(7-2)13-14-29-24(18-9-12-21(30)22(16-18)35-8-3)23(26(32)27(29)33)25(31)20-11-10-19(34-5)15-17(20)4/h9-12,15-16,24,30-31H,6-8,13-14H2,1-5H3/b25-23+.

What are the key properties of 4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate?

4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate has a molecular weight of 482.58 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate is sourced from PubChem (CID 6250698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).